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PUBCHEM-ZINC06487260

 MMsINC code: MMs03762087
Type: Neutral
Formula: C16H20FNO2
SMILES:   FCC(NCC(O)COc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C16H20FNO2/c1-12(9-17)18-10-14(19)11-20-16-8-4-6-13-5-2-3-7-15(13)16/h2-8,12,14,18-19H,9-11H2,1H3/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.339 g/mol  logS: -3.52844  SlogP: 2.5271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0354653  Sterimol/B1: 2.33095  Sterimol/B2: 4.4688  Sterimol/B3: 4.73684
  Sterimol/B4: 5.43499  Sterimol/L: 16.8674 
 
 Surface and Volume Properties
  Accessible surface: 540.519  Positive charged surface: 337.847  Negative charged surface: 191.742  Volume: 275.5
  Hydrophobic surface: 430.96  Hydrophilic surface: 109.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03762088
PUBCHEM-ZINC06487260